Coccinelline
PubChem CID: 193710
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| Compound Synonyms | Coccinelline, 34290-97-6 |
|---|---|
| Topological Polar Surface Area | 18.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5R)-3-methyl-13-oxido-13-azoniatricyclo[7.3.1.05,13]tridecane |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H23NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJQZDKSCLZDPMI-LJZITESISA-N |
| Fcsp3 | 1.0 |
| Logs | -0.616 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.876 |
| Compound Name | Coccinelline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 209.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 209.178 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 209.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9522646 |
| Inchi | InChI=1S/C13H23NO/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11,12)15/h10-13H,2-9H2,1H3/t10?,11?,12-,13+,14? |
| Smiles | CC1C[C@H]2CCCC3[N+]2([C@H](C1)CCC3)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients